4-epioxytetracyline (Predicted)

Basic Info

FADB-China IDP1913
Molecular Name4-epioxytetracyline
Basis for prediction Tetracycline
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7670
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9790
Similarity (based on MCS)0.9697
2D StructureNo image
SMILESCN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3C(O)C12
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.9881
Human Intestinal AbsorptionHIA+0.8500
Caco-2 PermeabilityCaco2-0.8706
P-glycoprotein SubstrateSubstrate0.6990
P-glycoprotein InhibitorNon-inhibitor0.8038
Non-inhibitor0.8628
Renal Organic Cation TransporterNon-inhibitor0.9562
Distribution
Subcellular localizationMitochondria0.7882
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8008
CYP450 2D6 SubstrateNon-substrate0.9116
CYP450 3A4 SubstrateSubstrate0.6551
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9144
CYP450 2D6 InhibitorNon-inhibitor0.9293
CYP450 2C19 InhibitorNon-inhibitor0.9099
CYP450 3A4 InhibitorNon-inhibitor0.8567
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8086
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9946
Non-inhibitor0.7466
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8632
Fish ToxicityHigh FHMT0.9608
Tetrahymena Pyriformis ToxicityHigh TPT0.9489
Honey Bee ToxicityLow HBT0.6149
BiodegradationNot ready biodegradable0.9941
Acute Oral ToxicityIII0.7981
Carcinogenicity (Three-class)Non-required0.7022

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0711LogS
Caco-2 Permeability0.5625LogPapp, cm/s
Rat Acute Toxicity2.3159LD50, mol/kg
Fish Toxicity0.5953pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5989pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link